4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

C37H67N3O12 — CID 56935518

IUPAC4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42)
InChIKeySMYLHQLFDXEFSK-UHFFFAOYSA-N
MW745.95 g/mol
LogP3.83
Rot. Bonds19

About 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid

4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (PubChem CID 56935518) has the molecular formula C37H67N3O12 and a molecular weight of 745.95 g/mol. Its IUPAC name is 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
PubChem CID56935518
Molecular FormulaC37H67N3O12
Molecular Weight745.95 g/mol
Exact Mass745.47
IUPAC Name4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
SMILESCC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42)
InChIKeySMYLHQLFDXEFSK-UHFFFAOYSA-N
XLogP3.83
TPSA178.52 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.95
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The IUPAC name of 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid (CID 56935518) is 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid.
What is the SMILES notation for 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The canonical SMILES for 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is CC(C)(C)OC(=O)CN(CCN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)C(CCC(=O)O)C(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
The InChIKey is SMYLHQLFDXEFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H67N3O12/c1-33(2,3)48-28(43)22-38(23-29(44)49-34(4,5)6)18-20-40(26(16-17-27(41)42)32(47)52-37(13,14)15)21-19-39(24-30(45)50-35(7,8)9)25-31(46)51-36(10,11)12/h26H,16-25H2,1-15H3,(H,41,42).
What are the key properties of 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid?
4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid has a molecular weight of 745.95 g/mol, XLogP of 3.83, 19 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid is sourced from PubChem (CID 56935518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).